1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole

C14H17Cl2N3O2 — CID 66216555

IUPAC1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(Cc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C14H17Cl2N3O2/c1-3-20-14(21-4-2)13-9-19(18-17-13)8-10-7-11(15)5-6-12(10)16/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyVYRSXMDAGXNTLM-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.70
Rot. Bonds7

About 1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole

1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole (PubChem CID 66216555) has the molecular formula C14H17Cl2N3O2 and a molecular weight of 330.22 g/mol. Its IUPAC name is 1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole.

Molecular Properties

Compound Name1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole
PubChem CID66216555
Molecular FormulaC14H17Cl2N3O2
Molecular Weight330.22 g/mol
Exact Mass329.07
IUPAC Name1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole
SMILESCCOC(OCC)c1cn(Cc2cc(Cl)ccc2Cl)nn1
InChIInChI=1S/C14H17Cl2N3O2/c1-3-20-14(21-4-2)13-9-19(18-17-13)8-10-7-11(15)5-6-12(10)16/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyVYRSXMDAGXNTLM-UHFFFAOYSA-N
XLogP3.70
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2,4-dichlorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 114160974
1-(3-chloro-4-fluorophenyl)-4-(diethoxymethyl)triazole
CID 66216621
[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]methanol
CID 65318810
1-[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419411
4-(diethoxymethyl)-1-[(4-nitrophenyl)methyl]triazole
CID 25011712
3-[[4-(diethoxymethyl)triazol-1-yl]methyl]pyridine
CID 66216761
1-(3,5-dichlorophenyl)-4-(diethoxymethyl)triazole
CID 66213811
1-benzyl-5-[[4-(diethoxymethyl)triazol-1-yl]methyl]tetrazole
CID 113242468
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]propan-1-ol
CID 114858232
1-[4-(diethoxymethyl)triazol-1-yl]propan-2-ol
CID 66216751
1-[4-(diethoxymethyl)triazol-1-yl]-2-methylbutan-2-ol
CID 114497647
1-[1-[(4-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanol
CID 114858230

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole?
The IUPAC name of 1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole (CID 66216555) is 1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole.
What is the SMILES notation for 1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole?
The canonical SMILES for 1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole is CCOC(OCC)c1cn(Cc2cc(Cl)ccc2Cl)nn1.
What is the InChIKey of 1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole?
The InChIKey is VYRSXMDAGXNTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O2/c1-3-20-14(21-4-2)13-9-19(18-17-13)8-10-7-11(15)5-6-12(10)16/h5-7,9,14H,3-4,8H2,1-2H3.
What are the key properties of 1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole?
1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole has a molecular weight of 330.22 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dichlorophenyl)methyl]-4-(diethoxymethyl)triazole is sourced from PubChem (CID 66216555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).